[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone

C27H37N3O — CID 175635779

IUPAC[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone
SMILESC/N=C/C=C1C2CC3(C(=O)N4CC[C@H](N)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C27H37N3O/c1-25(2)18-30(12-10-23(25)28)24(31)27-15-19-13-26(17-27,21-7-5-4-6-8-21)14-20(16-27)22(19)9-11-29-3/h4-9,11,19-20,23H,10,12-18,28H2,1-3H3/b22-9-,29-11+/t19?,20?,23-,26?,27?/m0/s1
InChIKeyFMWNNCOFUQEZLD-RFVAMZHOSA-N
MW419.61 g/mol
LogP4.35
Rot. Bonds3

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone (PubChem CID 175635779) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone
PubChem CID175635779
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone
SMILESC/N=C/C=C1C2CC3(C(=O)N4CC[C@H](N)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C27H37N3O/c1-25(2)18-30(12-10-23(25)28)24(31)27-15-19-13-26(17-27,21-7-5-4-6-8-21)14-20(16-27)22(19)9-11-29-3/h4-9,11,19-20,23H,10,12-18,28H2,1-3H3/b22-9-,29-11+/t19?,20?,23-,26?,27?/m0/s1
InChIKeyFMWNNCOFUQEZLD-RFVAMZHOSA-N
XLogP4.35
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone?
The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone (CID 175635779) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone.
What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone?
The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone is C/N=C/C=C1C2CC3(C(=O)N4CC[C@H](N)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3.
What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone?
The InChIKey is FMWNNCOFUQEZLD-RFVAMZHOSA-N. The full InChI is InChI=1S/C27H37N3O/c1-25(2)18-30(12-10-23(25)28)24(31)27-15-19-13-26(17-27,21-7-5-4-6-8-21)14-20(16-27)22(19)9-11-29-3/h4-9,11,19-20,23H,10,12-18,28H2,1-3H3/b22-9-,29-11+/t19?,20?,23-,26?,27?/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone?
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone has a molecular weight of 419.61 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone is sourced from PubChem (CID 175635779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).